• example.cc: adaptation from https://github.com/grimme-lab/xtb/blob/main/test/api/c_api_example.c

• example.out: result from calculation

• test-angstrom: start with xtb binary and Angstroms

• test-bohr: start with xtb-binary and Bohrs

• xtb.sh: execute calculation

• clean.sh: clean up temporary files

Point charges are always in Bohr (.pc)

Make sure to adapt paths in CMakeLists.txt with the location of your binaries.